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OTAVA-ZINC05031013

 MMsINC code: MMs02587962
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1C(c2ccccc2)=C(NC(=O)C2CCCCC2)N(N=C1C)c1ccc(cc1)CC
InChI:   InChI=1/C26H29N3O2/c1-3-19-14-16-22(17-15-19)29-25(27-26(31)21-12-8-5-9-13-21)23(24(30)18(2)28-29)20-10-6-4-7-11-20/h4,6-7,10-11,14-17,21H,3,5,8-9,12-13H2,1-2H3,(H,27,31)

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Potential Energy
Epot(MMFF94)=133.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -7.52199  SlogP: 5.07927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130184  Sterimol/B1: 3.59066  Sterimol/B2: 4.49485  Sterimol/B3: 5.13878
  Sterimol/B4: 9.05661  Sterimol/L: 16.1551 
 
 Surface and Volume Properties
  Accessible surface: 694.655  Positive charged surface: 465.321  Negative charged surface: 229.335  Volume: 423.5
  Hydrophobic surface: 607.514  Hydrophilic surface: 87.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.